4-({1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 490012
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-20-19-21-10-16(11-22-19)17(24)23-8-7-14(12-23)9-13-3-5-15(6-4-13)18(25)26/h3-6,10-11,14H,2,7-9,12H2,1H3,(H,25,26)(H,20,21,22)
• InChIKey: XIIMQBRADDLBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[2-(ethylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-[(1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0704093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41844437
• LogD (pH = 7.4): -1.2559408
• Log P: 1.8628259
• Molar Refractivity: 100.4473 cm^3
• Polarizability: 36.62359 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.73
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6